150993-62-7

• 常用中文名：(R)-(+)-DBD-Pro-COCl [即(R)-(+)-4-(N,N-二甲氨基磺酰基)-7-(2-氯甲酰四氢吡咯-1-基)-2,1,3-苯并恶二唑]
• 常用英文名：2,5-DIHYDROXYBENZOICACID
• CAS号：150993-62-7
• 分子式：C₁₃H₁₅ClN₄O₄S
• 分子量：358.801
• 发布时间：2018-10-16 06:39:35
• 更新时间：2024-01-10 18:00:57
• 用于旋光纯度测定的高效液相色谱标记试剂

名称

• 中文名: (R)-(+)-4-(N,N-二甲氨基磺酰)-7-(2-氯甲酰四氢吡咯-1-基)-2,1,3-苯并恶二唑[用于旋光纯度测定的高效液相色谱标记试剂]
• 英文名: (2R)-1-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]pyrrolidine-2-carbonyl chloride
• 中文别名: (R)-(+)-4-(N,N-二甲氨基磺酰基)-7-(2-氯甲酰四氢吡咯-1-基)-2,1,3-苯并恶二唑; (R)-(+)-4-(N,N-二甲氨基磺酰)-7-(2-氯甲酰四氢吡咯-1-基)-2,1,3-苯并恶二唑
• 英文别名: (R)-(+)-DBD-Pro-COCl; 1-[7-(Dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl]-D-prolyl chloride; 2-Pyrrolidinecarbonyl chloride, 1-[7-[(dimethylamino)sulfonyl]-2,1,3-benzoxadiazol-4-yl]-, (2R)-; (R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)benzofurazan; (R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)-2,1,3-benzoxadiazole

物化性质

• 密度: 1.5±0.1 g/cm3
• 沸点: 526.7±60.0 °C at 760 mmHg
• 分子式: C₁₃H₁₅ClN₄O₄S
• 分子量: 358.801
• 闪点: 272.3±32.9 °C
• 精确质量: 358.050262
• PSA: 104.99000
• LogP: 0.58
• 外观性状: 固体;Light yellow to Yellow to Orange powder to crystal
• 蒸汽压: 0.0±1.4 mmHg at 25°C
• 折射率: 1.623
• 储存条件:

  保存方法： 冰箱内

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：1.5

  2、 氢键供体数量：0

  3、 氢键受体数量：8

  4、 可旋转化学键数量：4

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：96.6

  7、 重原子数量：23

  8、 表面电荷：0

  9、 复杂度：567

  10、同位素原子数量：0

  11、确定原子立构中心数量：1

  12、不确定原子立构中心数量：0

  13、确定化学键立构中心数量：0

  14、不确定化学键立构中心数量：0

  15、共价键单元数量：1

MSDS

Section I.Chemical Product and Company Identification Chemical Name(R)-(+)-DBD-Pro-COCl [=(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-4')-2,1,3-benzoxadiazole] Portland OR Not available. Synonym Chemical FormulaC13H15ClN4O4S CAS NumberNot available. Section II.Composition and Information on Ingredients Chemical NameCAS Number Percent (%)TLV/PELToxicology Data (R)-(+)-DBD-Pro-COClMin. 95.0 Not available.Not available. Not available. [=(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-4')-2,1,3-benzoxadiazole](HPLC) Section III. Hazards Identification No specific information is available in our data base regarding the toxic effects of this material for humans. However, Acute Health Effects exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling this compound. CARCINOGENIC EFFECTS : Not available. Chronic Health Effects MUTAGENIC EFFECTS : Not available. TERATOGENIC EFFECTS : Not available. DEVELOPMENTAL TOXICITY: Not available. There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions. Section IV.First Aid Measures Eye ContactCheck for and remove any contact lenses. DO NOT use an eye ointment. Flush eyes with running water for a minimum of 15 minutes, occasionally lifting the upper and lower eyelids. Seek medical attention. Treat symptomatically and supportively. Skin ContactIf the chemical gets spilled on a clothed portion of the body, remove the contaminated clothes as quickly as possible, protecting your own hands and body. Place the victim under a deluge shower. If the chemical touches the victim's exposed skin, such as the hands: Gently and thoroughly wash the contaminated skin with running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. Cover the irritated skin with an emollient. Seek medical attention. Treat symptomatically and supportively. Wash any contaminated clothing before reusing. InhalationIf the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively. INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat. Ingestion Loosen tight clothing such as a collar, tie, belt, or waistband. If the victim is not breathing, administer artificial respiration. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic material was ingested; the absence of such signs, however, is not conclusive. Seek immediate medical attention and, if possible, show the chemical label. Treat symptomatically and supportively. Section V.Fire and Explosion Data Not available. Auto-Ignition FlammabilityCombustible. Flammable LimitsNot available. Flash PointsNot available. Combustion ProductsThese products are toxic carbon oxides (CO, CO2), nitrogen oxides (NO, NO2), sulfur oxides (SOx), halogenated combustion products. WARNING: Highly toxic HCl gas is produced during combustion. Fire Hazards No specific information is available regarding the flammability of this compound in the presence of various materials. Risks of explosion of the product in presence of mechanical impact: Not available. Explosion Hazards Risks of explosion of the product in presence of static discharge: Not available. No additional information is available regarding the risks of explosion. Fire Fighting Media SMALL FIRE: Use DRY chemicals, CO2, water spray or foam. LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet. and Instructions Continued on Next Page (R)-(+)-DBD-Pro-COCl [=(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-4')-2,1,3-benzoxadiazole] Section VI.Accidental Release Measures Spill CleanupIn case of a spill and/or a leak, always shut off any sources of ignition, ventilate the area, and exercise caution. Use a shovel to put the material into a convenient waste disposal container. Finish cleaning the spill by rinsing any contaminated Instructions surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on disposal. Section VII. Handling and Storage Keep away from heat and sources of ignition. Mechanical exhaust required. When not in use, tightly seal the container and Handling and Storage store in a dry, cool place. Avoid excessive heat and light. DO NOT breathe dust. In case of insufficient ventilation, wear Information suitable respiratory equipment. If you feel unwell, seek medical attention and show the label when possible. Treat symptomatically and supportively. Avoid contact with skin and eyes. Always store away from incompatible compounds such as oxidizing agents. Section VIII. Exposure Controls/Personal Protection Engineering ControlsUse process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to airborne contaminants below the exposure limit. Personal ProtectionSplash goggles. Lab coat. Dust respirator. Boots. Gloves. A MSHA/NIOSH approved respirator must be used to avoid inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist BEFORE handling this product. Exposure LimitsNot available. Section IX. Physical and Chemical Properties Physical state @ 20°CYellow crystalline powder.SolubilityNot available. Not available. Specific Gravity Molecular Weight358.81Partition CoefficientNot available. Boiling PointNot available.Vapor PressureNot available. Melting PointNot available.Vapor DensityNot available. Not available.Not available. Refractive IndexVolatility Critical TemperatureNot available.OdorNot available. Not available.Not available. ViscosityTaste Section X.Stability and Reactivity Data Stability This material is stable if stored under proper conditions. (See Section VII for instructions) Conditions of InstabilityAvoid excessive heat and light. IncompatibilitiesReactive with oxidizing agents. Section XI. Toxicological Information RTECS NumberNot available. Eye contact. Inhalation. Ingestion. Routes of Exposure Toxicity DataNot available. CARCINOGENIC EFFECTS : Not available. Chronic Toxic Effects MUTAGENIC EFFECTS : Not available. TERATOGENIC EFFECTS : Not available. DEVELOPMENTAL TOXICITY: Not available. There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions. Acute Toxic EffectsNo specific information is available in our data base regarding the toxic effects of this material for humans. However, exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling this compound. Continued on Next Page (R)-(+)-DBD-Pro-COCl [=(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-4')-2,1,3-benzoxadiazole] Section XII.Ecological Information EcotoxicityNot available. Not available. Environmental Fate Section XIII. Disposal Considerations Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with a Waste Disposal combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all federal, state, and local regulations when disposing of this substance. Section XIV. Transport Information Not a DOT controlled material (United States). DOT Classification Not applicable. PIN Number Proper Shipping NameNot applicable. Packing Group (PG)Not applicable. DOT Pictograms Section XV. Other Regulatory Information and Pictograms TSCA Chemical InventoryThis product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40 CFR 720.36 (C) for those products not on the inventory list: (EPA) (i) These products are supplied solely for use in research and development by or under the supervision of a technically qualified individual as defined in 40 CFR 720.0 et sec. (ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be supplied on an MSDS sheet. WHMIS ClassificationNot controlled under WHMIS (Canada). (Canada) EINECS Number (EEC)Not available. EEC Risk StatementsNot available. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26